N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide

• ChemBase编号: 386922
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H18N4O3S/c1-12-3-6-16-17(7-12)27-11-19(25)23(16)10-18(24)22(2)9-13-4-5-14-15(8-13)21-26-20-14/h3-8H,9-11H2,1-2H3
• InChIKey: QBAZMTWHMIUSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(7-methyl-3-oxo-2H-1,4-benzothiazin-4-yl)acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(7-methyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.269333
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7995446
• LogD (pH = 7.4): 1.7995446
• Log P: 1.7995446
• 摩尔折射率: 103.8151 cm^3
• 极化性: 40.106037 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.21
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4